Chemical : Azanediyldi(ethane-2,1-diyl) dimethanesulfonate--hydrogen chloride (1/1)
Casrn : 1000-77-7 |
MolName : Azanediyldi(ethane-2,1-diyl) dimethanesulfonate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C6H15NO6S2 |
Smiles : CS(OCCNCCOS(C)(=O)=O)(=O)=O.Cl |
InChI : InChI=1S/C6H15NO6S2.ClH/c1-14(8,9)12-5-3-7-4-6-13-15(2,10)11;/h7H,3-6H2,1-2H3;1H |
InChIK : UPORJNYUHRVAQG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 410dce12c9f599e5 |
TotalMolweight : 297.779 |
Molweight : 261.318 |
MonoisotopicMass : 261.034079 |
CLogP : -1.4921 |
CLogS : -0.463 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 181.68 |
Relative PSA : 0.48778 |
PolarSurfaceArea : 115.53 |
Druglikeness : 1.5333 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.73333 |
Molecula Flexibility : 0.72692 |
Molecular Complexity : 0.37701 |
Fragments : 2 |
Non HAtoms : 15 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 8 |
Sp3Atoms : 11 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
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